(2S,12R,15R,18R)-12-(carboxymethyl)-2-((1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-ylthio)methyl)-18-(5-(4-(4-(4-(2,4-dihydroxyphenyl)thiazol-2-ylamino)-4-oxobutyl)-1H-1,2,3-triazol-1-yl)pentanamido)-15-(3-guanidinopropyl)-4,11,14,17-tetraoxo-3,10,13,16-tetraazaicosane-1,20-dioic acid

ID: ALA4793080

PubChem CID: 162671021

Max Phase: Preclinical

Molecular Formula: C67H74N14O21S2

Molecular Weight: 1475.54

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)CCCCn1cc(CCCC(=O)Nc2nc(-c3ccc(O)cc3O)cs2)nn1)C(=O)N[C@H](CC(=O)O)C(=O)NCCCCCC(=O)N[C@@H](CSC1CC(=O)N(c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C1=O)C(=O)O

Standard InChI: InChI=1S/C67H74N14O21S2/c68-65(69)71-22-7-9-44(74-61(96)46(29-58(92)93)72-53(86)11-3-5-23-80-31-34(78-79-80)8-6-12-55(88)77-66-76-47(32-104-66)39-17-14-36(82)25-49(39)85)60(95)75-45(28-57(90)91)59(94)70-21-4-1-2-10-54(87)73-48(63(98)99)33-103-52-30-56(89)81(62(52)97)35-13-18-41-40(24-35)64(100)102-67(41)42-19-15-37(83)26-50(42)101-51-27-38(84)16-20-43(51)67/h13-20,24-27,31-32,44-46,48,52,82-85H,1-12,21-23,28-30,33H2,(H,70,94)(H,72,86)(H,73,87)(H,74,96)(H,75,95)(H,90,91)(H,92,93)(H,98,99)(H4,68,69,71)(H,76,77,88)/t44-,45-,46-,48+,52?/m1/s1

Standard InChI Key: OSMPQLXEZGNBDA-JBHNSPMSSA-N

Molfile:

 
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M  END

Associated Targets(Human)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TYRP1 Tbio 5,6-dihydroxyindole-2-carboxylic acid oxidase (8 Activities)

Discover Target: TYRP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1475.54	Molecular Weight (Monoisotopic): 1474.4594	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Catalano M, Bassi G, Rotondi G, Khettabi L, Dichiara M, Murer P, Scheuermann J, Soler-Lopez M, Neri D.. (2021) Discovery, affinity maturation and multimerization of small molecule ligands against human tyrosinase and tyrosinase-related protein 1., 12 (3.0): [PMID:34041485] [10.1039/D0MD00310G]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source